2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine

C15H16IN3O — CID 66297626

IUPAC2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2cccc3c2OC(C)(C)C3)ncc1I
InChIInChI=1S/C15H16IN3O/c1-15(2)7-9-5-4-6-10(12(9)20-15)13-18-8-11(16)14(17-3)19-13/h4-6,8H,7H2,1-3H3,(H,17,18,19)
InChIKeyWAVFXIWCBPOIBH-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.50
Rot. Bonds2

About 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 66297626) has the molecular formula C15H16IN3O and a molecular weight of 381.22 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine
PubChem CID66297626
Molecular FormulaC15H16IN3O
Molecular Weight381.22 g/mol
Exact Mass381.03
IUPAC Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2cccc3c2OC(C)(C)C3)ncc1I
InChIInChI=1S/C15H16IN3O/c1-15(2)7-9-5-4-6-10(12(9)20-15)13-18-8-11(16)14(17-3)19-13/h4-6,8H,7H2,1-3H3,(H,17,18,19)
InChIKeyWAVFXIWCBPOIBH-UHFFFAOYSA-N
XLogP3.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine (CID 66297626) is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(-c2cccc3c2OC(C)(C)C3)ncc1I.
What is the InChIKey of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is WAVFXIWCBPOIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O/c1-15(2)7-9-5-4-6-10(12(9)20-15)13-18-8-11(16)14(17-3)19-13/h4-6,8H,7H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine?
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 381.22 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66297626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).